2-(adamantan-1-yl)-4-hydroxy-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 816800
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C12(c3nc(c(C(=O)NCCn4nccc4)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NCCn1cccn1
• InChI: InChI=1S/C20H25N5O2/c26-17(21-3-5-25-4-1-2-23-25)16-12-22-19(24-18(16)27)20-9-13-6-14(10-20)8-15(7-13)11-20/h1-2,4,12-15H,3,5-11H2,(H,21,26)(H,22,24,27)
• InChIKey: HDMTVWCVHIJJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-4-hydroxy-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(adamantan-1-yl)-4-hydroxy-N-[2-(pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-(1-adamantyl)-4-hydroxy-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8715315
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2509782
• LogD (pH = 7.4): 3.25097
• Log P: 3.251114
• Molar Refractivity: 112.3532 cm^3
• Polarizability: 38.251766 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.56
• LOG S: -4.07
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5